VLVS: A Knime Based Virtual Library Generation and Screening Workflow

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AKGÜN İ. H.

JOURNAL OF PHARMACEUTICAL RESEARCH INTERNATIONAL, vol.32, no.48, pp.16-30, 2020 (Journal Indexed in ESCI)

• Publication Type: Article / Article
• Volume: 32 Issue: 48
• Publication Date: 2020
• Doi Number: 10.9734/jpri/2020/v32i4831121
• Title of Journal : JOURNAL OF PHARMACEUTICAL RESEARCH INTERNATIONAL
• Page Numbers: pp.16-30
• Keywords: Bioactive molecule design, virtual screening, docking, virtual library, drug design, drug discovery, DRUG DISCOVERY, DATABASE, DESIGN, COMBINATORIAL, PREDICTION, POWERFUL, LIGANDS, DOCKING

Abstract

Objective: Tocreate an easy- to-use structure-based screening workflow using KNIME and open source software to prepare and screen virtual libraries in order to discover novel bioactive or drug molecules.